(4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate

C32H26N4O8 — CID 152770099

IUPAC(4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H26N4O8/c1-42-24-12-7-20(8-13-24)18-44-32(39)34-29(33)22-10-14-25(15-11-22)43-19-23-9-6-21(16-28(23)36(40)41)17-35-30(37)26-4-2-3-5-27(26)31(35)38/h2-16H,17-19H2,1H3,(H2,33,34,39)
InChIKeyZYNZHEKOLJMYEP-UHFFFAOYSA-N
MW594.58 g/mol
LogP5.23
Rot. Bonds10

About (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate

(4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate (PubChem CID 152770099) has the molecular formula C32H26N4O8 and a molecular weight of 594.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate
PubChem CID152770099
Molecular FormulaC32H26N4O8
Molecular Weight594.58 g/mol
Exact Mass594.18
IUPAC Name(4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H26N4O8/c1-42-24-12-7-20(8-13-24)18-44-32(39)34-29(33)22-10-14-25(15-11-22)43-19-23-9-6-21(16-28(23)36(40)41)17-35-30(37)26-4-2-3-5-27(26)31(35)38/h2-16H,17-19H2,1H3,(H2,33,34,39)
InChIKeyZYNZHEKOLJMYEP-UHFFFAOYSA-N
XLogP5.23
TPSA161.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(benzenecarboximidoyl)-4-methoxy-2-nitrobenzamide
CID 177490197
2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959535
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 4969251
2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate
CID 7290784
(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
CID 173416681
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
(4-methoxyphenyl)methyl N-[4-[[4-(aminomethyl)phenyl]methoxy]-3-methoxybenzoyl]carbamate
CID 57050965

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate (CID 152770099) is (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate?
The InChIKey is ZYNZHEKOLJMYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O8/c1-42-24-12-7-20(8-13-24)18-44-32(39)34-29(33)22-10-14-25(15-11-22)43-19-23-9-6-21(16-28(23)36(40)41)17-35-30(37)26-4-2-3-5-27(26)31(35)38/h2-16H,17-19H2,1H3,(H2,33,34,39).
What are the key properties of (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate?
(4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate has a molecular weight of 594.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 152770099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).